(4S,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-19-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-10-[3-[bis(azanyl)methylideneamino]propyl]-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentakis(oxidanylidene)-13,16-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Systemtic Name: (4S,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-19-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-10-[3-[bis(azanyl)methylideneamino]propyl]-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentakis(oxidanylidene)-13,16-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Openeye Name: (4S,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-13,16-dibenzyl-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-10-(3-guanidinopropyl)-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide CAS Name: (4S,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-13,16-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide IUPAC Name: (4S,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-13,16-dibenzyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Traditional Name: (4S,7S,10S,13R,16S,19R)-19-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-13,16-dibenzyl-N-[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]-10-(3-guanidinopropyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaketo-3,3-dimethyl-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide Formula: C56H71N13O9S2 MolecularWeight: 1134.37464

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)N)NC(=O)C1C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)C(CC6=CC=CC=C6)N)(C)C)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N)NC(=O)[C@H]1C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CC=CC=C5)NC(=O)[C@@H](CC6=CC=CC=C6)N)(C)C)O

InChI

InChI=1S/C56H71N13O9S2/c1-32(70)45(47(58)71)68-54(78)46-56(2,3)80-79-31-44(67-48(72)38(57)26-33-16-7-4-8-17-33)53(77)65-42(28-35-20-11-6-12-21-35)51(75)64-41(27-34-18-9-5-10-19-34)50(74)63-40(24-15-25-61-55(59)60)49(73)66-43(52(76)69-46)29-36-30-62-39-23-14-13-22-37(36)39/h4-14,16-23,30,32,38,40-46,62,70H,15,24-29,31,57H2,1-3H3,(H2,58,71)(H,63,74)(H,64,75)(H,65,77)(H,66,73)(H,67,72)(H,68,78)(H,69,76)(H4,59,60,61)/t32-,38-,40+,41-,42+,43+,44+,45+,46+/m1/s1